Information card for entry 1546010

Structure parameters

• Formula: C25 H27 Br N2 O4
• Calculated formula: C25 H27 Br N2 O4
• SMILES: Brc1ccc2c(c1)c1c(C(CC(=O)OCC)N(C(=O)C1(C)C)OCc1ccccc1)n2C
• Title of publication: [3 + 3] Cycloaddition of in Situ Formed Azaoxyallyl Cations with 2-Alkenylindoles: An Approach to Tetrahydro-β-carbolinones.
• Authors of publication: Zhang, Kaifan; Xu, Xiaoying; Zheng, Jiuan; Yao, Hequan; Huang, Yue; Lin, Aijun
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 13.452 ± 0.005 Å
• b: 9.374 ± 0.003 Å
• c: 19.421 ± 0.007 Å
• α: 90°
• β: 104.972 ± 0.004°
• γ: 90°
• Cell volume: 2365.8 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No